Provides a broad introduction to the techniques employed in molecular modeling and computational chemistry. The first part covers quantum mechanics and the second deals with the energy models such as minimization, molecular dynamics and Monte Carlo simulations.
This important new edition is for postgraduate students of Chemistry, Medicinal Chemistry and Biochemistry studying Molecular Modelling and Computational Chemistry. The book will also be useful to researchers in academia and in the pharmaceutical and chemical industries and to those teaching or attending courses in molecular modelling.
This new edition provides background theory in the techniques of molecular modelling, illustrated with applications form the physical, chemical and biological sciences. It includes simple numerical examples and numerous explanatory figures and a colour plate section.